If you took a basic 20 point build with optimised stats and took it through to 8th level and then gave it the appropriate wealth by level amount of GP to spend on items, approx what CR do you think it would merit?
The AP I'm running has some enemy characters that I'm looking at designing from scratch as I think my PCs will run through them. Looking at the database on PFSRD, it seems that the CR is about 1 behind the NPC level, but with these examples they are certainly not optimised in terms of stat arrays and/or items.
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Normal NPC CRs are 1 less than HD. Those NPCs with PC-level wealth have CRs equal to HD.
IMO (RAW IIRC), how the NPC's stats are built don't affect the NPC's CR, whether you use 20-point buy or NPC heroic build (15, 14, 13, 12, 10, and 8).
Full write-up on building NPCs from scratch can be found at d20PFSRD - Creating NPCs
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That would default to CR = level. However, any time you are custom building an NPC or a monster you should always sanity-test it. Compare it to the monster builder guidelines and see if it's significantly higher (or lower) than expected. There is nothing wrong with ad-hoccing the CR higher if the stats justify it.
When your PC's are really optimized and you're routinely throwing APL+3 through APL+5 encounters at them as their "standard" fights, you may want to consider moving to the slow XP track since fighting such powerful adversaries means you'll get a lot of XP very quickly, but try to keep CR's consistent.
My players once encountered and defeated a CR 23 opponent at 15th level. They were meant to encounter that opponent later, after they cut off his resources and reduced his CR, but were off path due to derailing the adventure path. The battle was epic, taking 10 minutes (yes, minutes, not rounds) in-game time because the opponent retreated to the ethereal plane to heal and summon minions and then used the 9th-level Etherealness spell to bring a small army to the battle. The opponent was highly intelligent and used good tactics, but had no experience in battling high-level parties.
The party had mastered teamwork and functioned as effectively as a party two levels higher whenever they were fully equipped (they were often underequipped because they did not care for loot). In this case, against one CR 23 opponent and a lot of CR 9 minions, two party members exploited the action economy to temporarily neutralize the main opponent while the others (including 13th-level Leadership cohorts) mopped up the minions. They had sustainable healing (Greater Skald's Vigor) and were better at the long fight.
In contrast, a so-called optimized build is often overspecialized in damage. An opponent not easily subdued by damage, which could be as simple as a flying creature attacking a ground-bound party, can overwhelm such player characters at an appropriate CR. An opponent that is defeated by damage would be too easy at the same CR.
For the most part, figure out the right CR by trial and error. If a CR N encounter was grueling, then CR N-1 would be more reasonable next time. When the party levels up, if they were regularly handling CR X challenges, then at the next level they can handle CR X+1 challenges.
There are exceptions, however. When creating an extreme challenge against a party, answer the following questions:
1. How has the party fared against other extreme challenges? Which tactics were effective?
2. Would those tactics be effective against the new challenge? If not, do they have other effective tactics?
3. Is the creature totally new to them, such as the first incorporeal undead they've fought? How long does the party take to figure that they need to adjust their tactics.
4. If the creature is familiar to them, what makes it challenging besides slightly better numbers? Can you keep the battle exciting?
5. How well does the party handle being outmatched? Will they retreat if allowed to?